Materials Data on Hg4OF6 by Materials Project

Abstract

Hg4OF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one O2- and seven F1- atoms. The Hg–O bond length is 2.22 Å. There are a spread of Hg–F bond distances ranging from 2.32–2.90 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Hg–O bond length is 2.15 Å. There are three shorter (2.33 Å) and three longer (2.87 Å) Hg–F bond lengths. O2- is bonded in a tetrahedral geometry to four Hg2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to five Hg2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.